IMP  2.1.0
The Integrative Modeling Platform
force_fields.h
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1 /**
2  * \file IMP/atom/force_fields.h
3  * \brief Define functions to add bonds and radii to atoms.
4  *
5  * Copyright 2007-2013 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPATOM_FORCE_FIELDS_H
10 #define IMPATOM_FORCE_FIELDS_H
11 
12 #include <IMP/atom/atom_config.h>
13 #include "Hierarchy.h"
14 #include "ForceFieldParameters.h"
15 #include "CHARMMParameters.h"
16 
17 #include <string>
18 
19 IMPATOM_BEGIN_NAMESPACE
20 
21 /**
22  Add bonds using definitions from given force field parameters. Note
23  that, at the moment, all added bonds are reported as
24  IMP::Bond::SINGLE, whether or not they actually are.
25 
26  See Hierarchy
27  See ForceFieldParameters
28 */
29 IMPATOMEXPORT void add_bonds(Hierarchy d, const ForceFieldParameters* ffp =
31 
32 /**
33  Add vdW radius from given force field.
34 
35  See Hierarchy
36  See ForceFieldParameters
37 */
38 IMPATOMEXPORT void add_radii(Hierarchy d, const ForceFieldParameters* ffp =
40  FloatKey radius_key = FloatKey("radius"));
41 
42 IMPATOM_END_NAMESPACE
43 
44 #endif /* IMPATOM_FORCE_FIELDS_H */
access to Charmm force field parameters
void add_radii(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters(), FloatKey radius_key=FloatKey("radius"))
force field base class
Decorator for helping deal with a hierarchy of molecules.
CHARMMParameters * get_all_atom_CHARMM_parameters()
Key< 0, true > FloatKey
The type used to identify float attributes in the Particles.
void add_bonds(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters())